Machine Learning
OOD Detection for EEG-based Machine Learning in High-Risk Environments
Philipp Bomatter and Henry Gouk
Machine learning models for electroencephalography (
EEG) analysis show great promise across a wide range of applications, but their deployment in high-risk domains is hindered by their vulnerability to distribution shifts. Encountering out-of-distribution (OOD) data can lead to catastrophic, overconfident predictive failures. While OOD detection methods can mitigate these risks, they remain heavily under-explored for
EEG. Moreover, evaluations in the broader literature typically evaluate OOD detection performance in isolation, ignoring their practical impact on downstream applications. To bridge this gap, we introduce a
benchmark for
EEG OOD detection, evaluate a broad range of methods, and furthermore evaluate their value in two clinical downstream prediction task. Our results disentangle OOD detection and model uncertainty estimation capabilities, which are frequently conflated in the literature, provide actionable insights about the current state of the art for
EEG OOD detection and model uncertainty estimation, and demonstrate how complementary methods for both aspects can be combined to form a robust safety net for the deployment of
EEG-based machine learning models in real-world applications.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.AI
MoNe: Modular Neural Memory for Efficient Long Context Inference
Wonguk Cho, Kyubyung Chae, Tribhuvanesh Orekondy et al. (+6 more)
We present MoNe, a lightweight modular neural
memory that attaches to any frozen pretrained
Transformer to enable long-context inference without retraining. MoNe reads context in fixed-size segments via test-time learning of fast-weight neural
memory networks with layer-localized gradient updates; at inference, the
memory generates keys and values from the query
tokens alone, with no context
tokens re-read. This two-phase design decouples inference cost from context length, achieving $O(N)$ preprocessing and $O(1)$ query cost with peak GPU
memory that does not grow with $N$. At 128K
tokens, MoNe reduces both compute and peak GPU
memory by approximately 80% compared to ICL with only 6.4% parameter overhead. MoNe generalizes to context lengths far beyond the backbone's native window, achieving strong performance on needle-in-a-haystack and word extraction
benchmarks from RULER, where ICL degrades sharply.
Read the full abstract ▾
All authors Wonguk Cho, Kyubyung Chae, Tribhuvanesh Orekondy, Sunghyun Park, Hyoungwoo Park, Jeongho Kim, Arash Behboodi, Kyuwoong Hwang, Sungrack Yun
Machine Learning · Cross-listed from eess.SY
Communication Reduction via Semantic-Based Encoding in DMPC Using LSTMs
Torben Schiz, Pedro H. J. Nardelli and Henrik Ebel
The communication demands of distributed model prediction control (DMPC) can overwhelm even advanced wireless communication technologies as
agents must exchange a significant amount of information at least once per time step. To semantically reduce communication demands, this work employs encoder-decoder networks built around long-short term
memory (LSTM)
cells in a distributed optimization
algorithm.
Agents publish a reduced representation of a message and receivers reconstruct the original message upon reception. In tests with reduced communication using formations of mobile
robots, trained networks retain satisfactory performance and work reliably under conditions overwhelming full communication. As the results show, the usage of LSTMs either allows unprecedented reconstruction accuracy or the usage of different prediction-horizon lengths without the necessity to retrain.
Read the full abstract ▾
Machine Learning · Cross-listed from stat.ML
Feature Priming in Online Linear Regression: Sparse-Regret Lower Bounds and Tight Coordinatewise Rates
Huibo Xu, Shi Fu, Qixin Zhang et al. (+1 more)
In high-dimensional online prediction, sparse comparators motivate regret bounds that depend on sparsity rather than ambient dimension. Feature priming seeks such adaptation by reweighting features using past data and refitting a minimum-norm predictor. At COLT 2023, Warmuth and Amid posed the open problem of whether the univariate, Pearson, or multivariate priming rules admit competitive online regret guarantees. Under the natural past-only Moore–Penrose protocol, we establish sparse-regret lower bounds that refute the corresponding sparse-logarithmic guarantee. The key obstruction is cheap nuisance interpolation, which permits exact interpolation of the history while assigning insufficient weight to the truly predictive coordinate. An exact target-mass identity and a two-sign argument convert this obstruction into clipped prediction loss. Hadamard constructions yield $\Omega(\min\{T,\sqrt d\})$ clipped regret for each of the three unit-power rules against a zero-loss one-sparse comparator. For every fixed power $\alpha\ge1$, one shared paired construction further yields linear regret simultaneously for all three powered rules and selectors among them in sufficiently high dimension. A rank upper bound is tight for powered univariate priming, even with Euclidean-unit inputs, and for unit-power Pearson priming with coordinatewise bounded inputs and target-preserving totalization. A separate algebraic construction gives $\Omega(\min\{T,d^{1/4}\})$ regret for unit-power multivariate priming under Euclidean-unit inputs. The univariate lower bound persists under any nonnegative second-stage ridge schedule, while a paired ridge construction yields linear lower bounds for all three powered rules. Exploratory diagnostics on frozen
language-model activations are consistent with the same qualitative mechanism. The exact multivariate frontier remains open.
Read the full abstract ▾
All authors Huibo Xu, Shi Fu, Qixin Zhang, Dacheng Tao
Machine Learning
Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries
Henrik Wille, Luis-Finley Schütz and Felix Strieth-Kalthoff
Pretrained molecular
language models are increasingly used as molecular encoders for learning structure-property relationships. However, their practical suitability for molecular discovery within and beyond their pretraining domain remains unclear. Herein, we systematically
benchmark four molecular
language models across six virtual molecular libraries spanning drug discovery, organic materials, and catalysis. Native molecular
language model
embeddings show substantial variation in discovery performance across libraries, whereas molecular fingerprints provide a consistently strong and robust baseline. Consistent with a potential domain-representation mismatch, we show that explicit domain adaptation substantially improves representation performance. Fine-tuning molecular
language model encoders on structures from the target virtual library consistently improves sample efficiency, with several adapted encoders emerging as the top-performing representations across the
benchmark tasks. These results show that molecular representation quality depends strongly on the target domain and that explicit adaptation can improve the practical utility of molecular foundation models. More broadly, our findings establish domain-adapted molecular representations as a promising strategy for sample-efficient adaptive decision making in virtual screening and self-driving laboratories.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.CV
Leveraging existing sparse point annotations for benthic imagery dense segmentation
Cesar Borja, Breck A. McCollum, Jarret E. Byrnes et al. (+2 more)
The health of marine ecosystems is a critical indicator of global environmental change, yet the physical constraints of
underwater observation and the intrinsic challenges of processing marine imagery severely limit the scalability of systematic monitoring. While recent visual foundation models such as the Segment Anything Model (SAM) series show great promise, they still struggle with the fine-grained recognition required in these complex scenarios and still require expert supervision. Our work addresses this gap by bridging state-of-the-art foundation models with existing sparse supervision. Because historical benthic surveys are typically annotated with only a few sparse expert points per image, we utilize these legacy point-labels as visual
prompts for SAM2. Our primary contribution is a novel mechanism to automatically identify which of these points are suitable, and which are actively harmful, when used for propagation. By filtering out unreliable points, we extract high-quality pseudo-ground-truth masks capable of training more accurate, fine-grained semantic
segmentation models. We demonstrate the effectiveness of our approach on public benthic data and introduce a new, challenging
benchmark featuring real-world sparse expert annotations, paving the way for scalable ecological analysis.
Read the full abstract ▾
All authors Cesar Borja, Breck A. McCollum, Jarret E. Byrnes, Kenneth Sebens, Ana C. Murillo
Machine Learning · Cross-listed from cs.CR
Reflex-Guard: A Low-Latency Guardrail for LLM Prompt Safety Using Dense Semantic Embeddings
Istiaque Ahmed, Afia Anjum Borsha, Ranat Das Prangon et al. (+2 more)
Large
Language Models (LLMs) in real-world applications often face the risks of specially crafted
prompts designed to bypass the safety controls. Existing guardrail methods, such as LLM-as-a-judge and cloud-based safety APIs are able to detect unsafe content. However, they often add a delay of about 250-900 ms to each request. This delay is too high for real-time applications, when the system usually needs to respond in less than 100 ms. Furthermore, routing user
prompts through external moderation endpoints raises significant data
privacy concerns. This paper introduces Reflex-Guard, a lightweight guardrail that runs locally. It uses jailbreak-aware preprocessing, compact sentence-
transformer embeddings, and seven fast binary classifiers. Together, these components enable high-accuracy
prompt safety filtering with much lower latency than existing solutions. Through systematic evaluation on a strategically balanced
dataset of 30,568 samples drawn from five complementary sources, we demonstrate that Reflex-Guard achieves 95.9% recall on harmful
prompts at 37.6 ms end-to-end latency. It is faster than existing baselines, including Llama Guard 2 at 255 ms and SafeDecoding at 723 ms. It can detect 100% of GCG suffix attacks and Base64-encoded
prompts using the default threshold. However, DrAttack structured
prompts required lowering the threshold to 0.03 for optimal detection, as they produced a distinct probability distribution. Reflex-Guard achieves Reflex Efficiency Score (RES) scores up to 16.79, significantly outperforming Llama Guard 2 (11.90) and SafeDecoding (9.80). This analysis offers practical deployment advice and shows that different attack types occupy distinct regions in the
embedding probability space.
Read the full abstract ▾
All authors Istiaque Ahmed, Afia Anjum Borsha, Ranat Das Prangon, Abu-fuad Ahmad, Thi Hong Tran
Machine Learning
No Gaussian Required: Contrastive Inverse Dynamics for JEPA World Models
Jack Boylan and Chris Hokamp
Joint-
Embedding Predictive Architectures (JEPAs) learn world models by predicting future
embeddings, but the objective admits a trivial solution of a constant encoder, so every practical system adds an anti-collapse mechanism (LeCun, 2022; Assran et al., 2023; Bardes et al., 2022; 2024). LeWorldModel (LeWM) prevents collapse with SIGReg, a regularizer that forces the latent distribution to match an isotropic Gaussian: the representation is stabilized by prescribing what it must look like, independently of the environment it models. We argue that the anti-collapse pressure can instead come from the transition data itself. Action-Contrastive Masked Transition Modeling (AC-MTM) keeps LeWM's forward latent-prediction objective and adds a training-only inverse-dynamics head trained with Action-NCE: each latent transition must identify the action that produced it among the other actions in the batch, a discrimination task that a collapsed encoder provably fails. The inverse branch is discarded after training, leaving test-time encoding, forward prediction, planning, and compute identical to LeWM. On four standard pixel-control tasks under a matched planning protocol, AC-MTM trains stably from scratch and matches SIGReg on average. On the harder multi-object OGBench Visual Scene task, results are consistent with the prescribed geometry becoming a bottleneck: AC-MTM reaches 80.0$\pm$2.0% success versus 58.0$\pm$2.0% for SIGReg, improving by 20-24 points in each training seed. A single 50-episode random-policy run gives a 52% baseline estimate. Contrastive inverse dynamics thus provides a distribution-free anti-collapse signal that requires no target network, stop-gradient, pretrained encoder, or reconstruction objective, and we characterize the action-space and observability assumptions under which it holds. We make our code available at https://github.com/jackboyla/action-contrastive-jepa
Read the full abstract ▾
Machine Learning · Cross-listed from cs.AI
When to Review: Spaced Repetition for Continual Pre-Training of Language Models
Alankar Atreya, Devesh Batra, Yoages Kumar Mantri et al. (+3 more)
Continual pre-training of large
language models must acquire new information without erasing old knowledge. Existing replay methods often choose a global old/new mixture and sample uniformly, ignoring that examples differ in how quickly they are forgotten. We formulate continual pre-training as adaptive review scheduling: the training loop should decide not only how much history to replay, but which examples should return at each step. We introduce Spaced Repetition Training (SRT), a continual learning framework inspired by cognitive science, which schedules sample-rehearsal using the SuperMemo-2 (SM-2)
algorithm. SRT maintains per-example review state, maps per-example perplexity to a recall-quality signal, and schedules historical examples for retention and new examples for consolidation while leaving the model, objective, and optimizer unchanged. On temporally separated Wikipedia and code corpora, SRT improves the stability-plasticity trade-off, recovering 5 to 37 percentage points of old-knowledge accuracy lost by naive continual pre-training across model scales while preserving or improving new-knowledge acquisition. At larger scale, SRT preserves broad
benchmark performance that naive continual pre-training and uniform replay substantially degrade. Experiments with
vision and tabular data further suggest that the scheduling principle extends beyond
language when paired with an appropriate recall signal.
Read the full abstract ▾
All authors Alankar Atreya, Devesh Batra, Yoages Kumar Mantri, Geremy Bantug, Greig A Cowan, Raad Khraishi
Machine Learning
Evaluating RL Explainability Methods by How Much They Help Fix Bugs in Agents
Ram Rachum, Yotam Amitai, Bálint Gyevnár et al. (+2 more)
This preliminary paper outlines a planned evaluation
benchmark for Explainable Reinforcement Learning (XRL) methods. Current evaluations rely on functionally-grounded metrics like faithfulness and compactness, and on human-grounded proxies like subjective ratings or prediction accuracy. We suggest evaluating XRL methods by how effectively their generated explanations help to diagnose and fix malfunctioning reinforcement learning (RL)
agents. We propose EvalXRL, a
benchmark in which a Large
Language Model (LLM) coding
agent uses different XRL methods to diagnose a held-out malfunction in an RL
agent, and then repair it. Our proposed
benchmark iterates across (environment $\times$ malfunction $\times$ XRL method) tuples and uses the reward signal of the RL
agents to form a final score for each XRL method. The coding
agent may use the method interactively: invoke the XRL method, process its output, form new hypotheses on what is broken, and invoke the method again with parameters adjusted for testing these hypotheses. This closed-loop structure may be described as a simplified version of the scientific method. Some XRL methods provide self-evaluations that follow this pattern; we propose the first head-to-head comparison of multiple XRL methods in closed-loop usage.
Read the full abstract ▾
All authors Ram Rachum, Yotam Amitai, Bálint Gyevnár, Reuth Mirsky, Cameron Allen
Machine Learning · Cross-listed from cs.CV
Looking Beyond the Scale: Do Surgical Skill Models Learn Transferable Representations Across Assessment Rubrics?
Hanna Hoffmann, Felix von Bechtolsheim, Stefanie Speidel et al. (+1 more)
Vision-based
surgical skill assessment has shown strong in-domain results, yet a fundamental question remains unasked: do these models learn transferable representations of
surgical proficiency, or do they merely encode
dataset-specific visual patterns? This paper systematically analyzes what limits cross-domain skill transfer between the GOALS and OSATS assessment scales using the LASANA and JIGSAWS
datasets. Each evaluated method serves a targeted diagnostic purpose: end-to-end training to test whether supervised skill learning transfers directly, Adaptive Sharpness-Aware Minimization (ASAM) to probe whether flatter loss landscapes improve generalization, and augmentation-based self-supervised and contrastive learning to assess whether domain-invariant pretraining decouples skill from visual context. Transfer is evaluated in both directions using a disjoint-participant held-out test set for JIGSAWS. Results reveal an asymmetry: backbones pretrained on JIGSAWS achieve CCC values of 0.77 to 0.80 on LASANA, closely matching the end-to-end baseline, showing cross-rubric transfer is feasible when the target domain provides consistent supervision. Transfer to JIGSAWS fails across all methods, likely due to annotation inconsistencies. Control experiments with a Kinetics-pretrained backbone suggest task-specific heads carry the majority of the skill prediction burden, while the backbone need only provide adequate spatiotemporal features. These findings offer a new perspective on
vision-based skill assessment: the central question of whether skill representations transfer across scoring systems has not been previously investigated. Results indicate the visual component is dominant but not solely responsible for skill prediction; further work is needed to conclusively disentangle transferable skill features from those bound to a specific visual domain.
Read the full abstract ▾
All authors Hanna Hoffmann, Felix von Bechtolsheim, Stefanie Speidel, Rebecca Hisey
Machine Learning · Cross-listed from cs.AI
SGHA: Evidence-Grounded Research Problem Discovery with Local Language Models
Sarvesh Gharat and Junpei Komiyama
Recent efforts toward fully automated AI scientists have demonstrated that
language-model
agents can generate hypotheses, execute experiments, and draft scientific manuscripts. However, during the early stages of research, when research problems are formulated, these AI scientists often rely heavily on proprietary frontier models. Their proposals are shaped by opaque parametric knowledge and by literature searches conditioned on the proposals themselves. Such knowledge is effectively a black box, and this dependence makes the evidential basis and validity of generated research problems difficult to audit and leaves the process vulnerable to model-specific
hallucinations and biases. Furthermore, if proprietary research materials are transmitted to external APIs, the use of these models creates confidentiality,
privacy, and data-governance concerns. We introduce the Structural Gap Hypothesis
Agent (SGHA), a fully automated, corpus-first research-problem discovery system that runs entirely on a local LLM. SGHA structures a scientific literature corpus into evidence-linked paper objects and a typed evidence graph, detects unresolved structural patterns across papers, screens candidate gaps before formulation, and produces traceable research-problem families. In particular, it is able to output assumptions, objectives, success criteria, and remaining ambiguities. All LLM-based components of SGHA are executed using a locally served open-weight 9B
language model, without requiring proprietary frontier-model APIs. We compare SGHA with the AI Scientist-v2 idea formulation module in five machine-learning domains. Our results suggest that explicit corpus structure and evidence-constrained
reasoning can support promising, inspectable research-problem formulation without relying on frontier models during generation or verification.
Read the full abstract ▾
Machine Learning · Cross-listed from cs.AI
When AI Designs AI: Innovation or Imitation?
Yikang Yang, Zhengxin Yang, Luzhou Peng et al. (+4 more)
Recent advances in LLM
agents have made them increasingly capable of designing methods for complex AI tasks. This raises two central questions about
agent-designed methods relative to human-designed methods: how well they perform, and how different their algorithmic designs are. To study these questions, this paper introduces an analysis that derives task-specific algorithmic design spaces from human-designed methods, maps both human- and
agent-designed methods into these spaces, and quantifies their algorithmic differences at the module level. Widely used LLM
agents are evaluated on a suite of representative, open-ended AI tasks spanning multiple modalities, and the methods they design are analyzed in terms of both task performance and algorithmic differences from human-designed methods. Experimental results show that current
agents can occasionally match or surpass human state-of-the-art (SOTA) performance (10/72 configurations), but such success does not generalize reliably across tasks or
agents. Moreover, 96.8% of
agent-designed methods fall within human-derived algorithmic design spaces, largely recombining algorithmic choices found in human-designed methods, while nearly half exactly match an existing human algorithmic design. Taken together, these findings suggest that although current
agents can occasionally match or surpass human SOTA performance, their algorithmic designs remain within human-derived algorithmic design spaces, reflecting the reuse and recombination of algorithmic choices.
Read the full abstract ▾
All authors Yikang Yang, Zhengxin Yang, Luzhou Peng, Minghao Luo, Yanqi Kan, Wanling Gao, Jianfeng Zhan
Machine Learning · Cross-listed from stat.ML
Online Generalized Sparse Regression: How Does Overparametrization Help?
Shuoguang Yang and Qiang Sun
Regularized sparse regression has been extensively studied in the offline setting, but online formulation remains relatively under-explored. This gap stems from four key challenges: (i) the infeasibility of dynamically updating the regularization parameter in every online round, (ii) managing storage and
memory complexity, (iii) enabling real-time computation via closed-form updates rather than solving full optimization problems at each round, and (iv) achieving optimal statistical guarantees under realistic assumptions. In this paper, we propose an online generalized-sparsity-constrained regression framework, focusing on online cardinality-constrained linear regression and low-rank
matrix sensing. Unlike online regularized regression, our constrained formulation eliminates the need for dynamic parameter tuning. We introduce an efficient online hard-thresholding
algorithm that performs closed-form updates and requires storing only summary statistics, making it computationally,
memory, and storage efficient. Despite the inherent nonconvexity and combinatorial nature of the formulation, our
algorithm achieves global convergence at the optimal statistical rate under realistic assumptions, provided that the projection set is properly overparameterized. Numerical experiments demonstrate that our method consistently outperforms state-of-the-art alternatives.
Read the full abstract ▾
Machine Learning
Causal Local States: Scalable Simultaneous Causal Network Inference and Forecasting for Dynamical Systems
Jonas Braun, Fabian Fischbach, Daniel Köglmayr et al. (+2 more)
Machine learning methods predict many real-world systems with remarkable accuracy, but they are typically treated as black boxes that offer no insight into which interactions drive the dynamics. Causal discovery methods reconstruct the interaction network from observational data, but without regard to whether the inferred structure supports prediction. Existing approaches combining both tasks rely on a single global hyperparameter, such as a causal threshold or a fixed neighborhood size, which cannot recover the structure of heterogeneous systems. Here we introduce causal local states (CLS), a framework that simultaneously infers an approximate Granger-causal interaction network and forecasts the system dynamics. For each node independently, we select the smallest set of neighbors that allows a predictive model to forecast the node near-optimally, and the resulting neighborhoods are then combined for a forecast of the full system. On three
benchmarks of increasing difficulty, we achieve reconstruction of the underlying networks with high fidelity and forecasts on par with a model that is supplied with the true network, providing a step toward explainable and scalable
forecasting of complex systems.
Read the full abstract ▾
All authors Jonas Braun, Fabian Fischbach, Daniel Köglmayr, Sebastian Baur, Christoph Räth
Machine Learning · Cross-listed from stat.ML
Nonlocal Transition Kernel for Efficient Learning of Restricted Boltzmann Machines
Kaiji Sekimoto and Muneki Yasuda
Learning restricted Boltzmann machines (RBMs) is computationally challenging because it requires expectations whose exact evaluation is generally intractable. The expectations are typically evaluated using a sampling approximation based on blocked Gibbs sampling (BGS), which is a local Markov chain Monte Carlo transition kernel. However, the locality of BGS can lead to poor sampling quality when the RBM has high energy barriers, thereby degrading learning performance. Deep tempering (DT), which performs parallel tempering over a sequence of learnable RBMs including the training RBM, alleviates this locality issue. However, DT algorithmically requires multiple steps to move through the RBM sequence to achieve a nonlocal transition. In this paper, we propose a transition kernel defined over the RBM sequence used in DT. The proposed kernel has a round-trip structure over the sequence, enabling nonlocal moves within a single transition while leaving the RBM sequence invariant. Numerical experiments show that the proposed kernel performs nonlocal transitions more frequently and achieves higher sampling quality with fewer transitions than BGS and DT. We further verify that learning based on the proposed kernel is more stable and mitigates the training failures observed with BGS- and DT-based learning.
Read the full abstract ▾
Machine Learning
General Semantic Knowledge Infusion for Spatio-Temporal Traffic Forecasting
Mattis Thor Straten, Yannick Wolker, Steffen Strohm et al. (+3 more)
Although Graph Neural Networks (GNNs) have made significant advances in spatio-temporal traffic
forecasting, their performance is limited when they rely solely on sensor proximity or road-network
topology. This paper presents a spatio-temporal prediction framework, developed to incorporate knowledge in various forms. This framework aims to improve sensor-level, contextual understanding of the environment. A general-purpose knowledge graph (e.g., Wikidata) is used to create semantic subgraphs around traffic sensors and generate knowledge graph
embeddings that capture meaningful relationships, such as nearby points of interest, administrative hierarchies, and the functional roles of locations. These
embeddings are then fused with conventional traffic sensor graphs to provide additional adjacency
matrices informed by semantics. This allows GNNs to learn the semantic context beyond physical connectivity. This study differs from previous research in two key ways. Firstly, rather than proposing a novel GNN architecture, it demonstrates the general impact of external knowledge on prediction accuracy. Secondly, experiments with well-established traffic
forecasting approaches show that external knowledge provides additional information that street network data alone cannot convey. The results show that integrating data from general-purpose knowledge graphs and sensor networks through data fusion can enhance the prediction accuracy of traffic
forecasting models, and offers a potential pathway toward improved interpretability.
Read the full abstract ▾
All authors Mattis Thor Straten, Yannick Wolker, Steffen Strohm, Prathvish Mithare, Ralf Krestel, Matthias Renz
Machine Learning · Cross-listed from cs.RO
Prism-GRPO: Faster VLA Policy Optimization via Splitting Same-outcome Groups
Zeyun Deng, Yuzhe Lu, Yawei Wang et al. (+6 more)
GRPO is increasingly used for reinforcement learning of
vision-
language-action (VLA) policies because, unlike PPO, it does not require training a critic. This simplification comes with a sampling cost: group-relative advantages require multiple rollouts from each scene. Under binary success rewards, groups whose rollouts all succeed or all fail have zero advantage and are discarded by dynamic sampling. These groups are especially common early in training, when most rollouts fail, wasting much of the expensive robotic rollout budget. We introduce Prism-GRPO, which augments binary outcome reward with a weighted trajectory-level execution-quality score. By splitting same-outcome groups into a quality spectrum, Prism-GRPO recovers training signal while ensuring that every success still outranks every failure. Quality scores can be derived from simulator contacts, executed actions, or visual observations, avoiding task-specific progress rewards. We prove that Prism-GRPO never increases the probability that a sampled group is discarded for having zero advantages, and derive a gradient-
alignment condition under which its combined update remains a local ascent direction for task success. Across four RoboTwin tasks spanning different horizons and coordination patterns, Prism-GRPO improves success and quality at matched rollout budgets and reaches target success rates with up to 56% fewer rollouts. It also suppresses a reward-hacking shortcut, with the cleaner behavior transferring under direct deployment to a real
robot. Through ablations, we show consistent gains across contact-, smoothness-, and VLM-derived quality signals.
Read the full abstract ▾
All authors Zeyun Deng, Yuzhe Lu, Yawei Wang, Linbo Liu, Qing Ping, Han Ding, Guande Wu, Panpan Xu, Jun Huan
Machine Learning
GUPO: Gradient Uncertainty-aware Policy Optimization for Post-Training Large Language Models
Peizheng Guo, Jianqi Zhang, Xingyu Zhang et al. (+4 more)
Group Relative Policy Optimization (GRPO) has become a widely used approach for post-training Large
Language Models (LLMs) for
reasoning. In GRPO, the group gradients induced by different queries within the same mini-batch are directly averaged to form the policy update. However, these group gradients can point in conflicting directions. Our empirical analysis suggests that group-gradient conflicts tend to be associated with less effective policy updates, motivating the need for a reliable aggregated update direction under such conflicts. Standard GRPO aggregation treats the realized group gradients as deterministic contributions and does not account for differences in their reliability during aggregation. To address this issue, we propose Gradient Uncertainty-Aware Policy Optimization (GUPO), which models each group gradient as a random variable under a
Bayesian formulation and estimates its probability distribution. GUPO then derives gradient uncertainty using a Dirichlet-based formulation and uses it to calibrate the contribution of each group gradient during aggregation. Extensive experiments on multiple
benchmarks demonstrate the effectiveness of GUPO.
Read the full abstract ▾
All authors Peizheng Guo, Jianqi Zhang, Xingyu Zhang, Yun Fan, Jiahuan Zhou, Changwen Zheng, Wenwen Qiang
Machine Learning · Cross-listed from q-bio.QM
Leveraging generative hallucination and biophysics-informed modeling for unified biomolecular sequence-structure co-design
Xuefeng Liu, Mingxuan Cao, Xiao Luo et al. (+5 more)
Biomolecular design underpins applications from molecular recognition to therapeutics and synthetic biology, yet de novo interaction design remains challenging-especially for DNA/RNA, underexplored non-
protein modalities with scarce, heterogeneous complex data and sharper
geometric and chemical constraints. We introduce MCTH (Monte Carlo Tree
Hallucination), an inference-only framework that casts all-atom sequence-structure co-design as uncertainty-aware planning over hallucinated states from pretrained folding and inverse-folding models, with optional biophysical control within the same decision loop. MCTH treats these models as frozen black-box operators and uses Monte Carlo Tree Search to allocate a fixed inference budget across competing design trajectories, incorporating model confidence and uncertainty, as well as cross-expert consensus/disagreement when multiple predictors are available. Across
protein-RNA,
protein-DNA,
protein-
protein, and
protein-ligand design, matched-budget experiments show that adaptive search improves over simpler sampling and cycling strategies, while held-out AlphaFold3 and Chai-1 evaluations demonstrate transfer beyond the search-time oracle. MCTH provides a shared planning layer across modalities while allowing task-specific folding, inverse-folding, and biophysical modules, requiring no fine-tuning or backpropagation through component models.
Read the full abstract ▾
All authors Xuefeng Liu, Mingxuan Cao, Xiao Luo, Songhao Jiang, Tobin Sosnick, Jinbo Xu, Louis Maher, Rick Stevens
Machine Learning · Cross-listed from math.PR
On the Pseudo-Mixing of Kac's Walk
Natesh S. Pillai, Aaron Smith and Vinod Vaikuntanathan
Motivated by a
conjecture of Vaikuntanathan and Zamir, we study the pseudo-mixing of Kac's walk on $\mathrm{SO}(n)$: whether short trajectories are indistinguishable from Haar measure by low-complexity tests. We prove that the first $k$ columns mix in Wasserstein distance in $O(n(k+\log n)\log n)$ steps for fixed accuracy, resolving a
conjecture of Oliveira. Combining this with a representation-theoretic variance bound, we show that if $T=\omega(nk(k+\log n)\log n)$, then every degree-$k$
polynomial normalized to have unit Haar variance has expectation under the $T$-step law within $o(1)$ of its Haar expectation. As an application, we show that this pseudo-mixing estimate can be used to prove the effectiveness of a fast Johnson–Lindenstrauss transform with the usual target dimension.
Read the full abstract ▾
Machine Learning
Integrating Novelty and Surprise for Experience Prioritization and Exploration in Image-Based Reinforcement Learning
Hoda Yamani, Henry Williams and Bruce A. MacDonald
Sample efficiency is a central challenge in reinforcement learning (RL), particularly in image-based domains where
agents must learn from high-dimensional visual inputs. Traditional sampling often relies on random or suboptimal experience selection, leading to redundant updates and slow learning. Improving efficiency requires mechanisms that prioritize informative experiences while also encouraging effective exploration. Prioritized Experience Replay (PER) addresses part of this challenge by reusing high-value transitions, while intrinsic rewards promote the exploration of novel or uncertain states. However, their integration has not been extensively studied. This paper introduces Novelty and Surprise Prioritized Experience Replay (NSPER), which uses novelty to capture underrepresented states and surprise to expose gaps in the
agent's understanding of the environment. We further extend this with NSPER+R, integrating these signals as intrinsic rewards to jointly improve replay quality and exploration. Experiments on DeepMind Control Suite tasks show that NSPER and NSPER+R improve training efficiency and convergence speed compared to existing methods in image-based RL.
Read the full abstract ▾
Machine Learning
Pathology Transport: Optimal-Transport Explanations for Clinical Data, and When Their Heatmaps (Fail to) Localize Disease
Lalit Kumar
Generative models promise a route to explainable clinical AI: rather than probe a classifier, model the distributions of healthy and diseased patients and read explanations off the geometry between them. We build such a system - an optimal-transport rectified flow trained between two clinical distributions - and use it to ask a pointed question the field too rarely tests: do the resulting explanation heatmaps actually localize disease? On tabular tumour biomarkers (Breast Cancer Wisconsin) a single flow yields per-patient counterfactuals, an unsupervised malignancy score (AUROC 0.91; 0.93 +/- 0.01 across five seeds), and a label-free attribution that agrees with a supervised classifier (r ~ 0.5) - a compact, honest interpretability engine, though it never out-predicts logistic regression. Moving to chest X-rays, we show the transport heatmap is a population-level signal, not a localiser; a reconstruction-based, identity-preserving variant does localize synthetic lesions (pointing game 0.52), yet on real RSNA radiologist boxes it collapses to chance while only supervised Grad-CAM stays above it. The central result is a synthetic-to-real gap: label-free heatmaps that look compelling on planted lesions are not evidence of real localisation. We contribute a reusable optimal-transport recipe for generative explanations and a controlled
benchmark for stress-testing whether they localize.
Read the full abstract ▾
Machine Learning
CORAM: Coherent Orthogonal Rotation for Model Merging
Xinyi Sui, Ziran Liu, Nam Ling et al. (+2 more)
Merging finetuned models combines specialized capabilities without joint training or access to the original data. Most methods operate by linear arithmetic in Euclidean weight space, which cannot carry the geometry of the update. Orthogonal Model Merging (OrthoMerge) uses a single orthogonal transform for each weight
matrix, but such a transform cannot change singular values. We propose CORAM, which partitions each target
matrix into row slices, represents every expert slice by its singular value decomposition in the corresponding base-model SVD frame, and merges the task-specific factors on their corresponding
manifolds. Because
manifold averaging contracts the merged update, CORAM applies an amplification coefficient $\lambda=\kappa\hat{c}$. The scale c_hat is estimated from the expert and merged update norms and is approximately $\sqrt{N}$ for $N$ experts with comparable update magnitudes. The restoration strength kappa is selected from the dispersion of expert updates without evaluating candidate merged models. This rule remains within 0.72 points of the best swept value on all evaluated suites. CORAM also includes spread slicing to distribute highly updated rows across slices and a residual pathway for non-target layers. Across four suites covering three model families, 3B to 9B scales, and
language and
vision-
language experts, CORAM improves over OrthoMerge by 0.25 to 1.35 points and matches or exceeds the strongest weight-space baselines.
Read the full abstract ▾
All authors Xinyi Sui, Ziran Liu, Nam Ling, Wei Wang, Wei Jiang
Machine Learning
Repetition as Reinforcement: Enhancing Sample Efficiency via Instant Episode Repetition in Reinforcement Learning
Hoda Yamani, Yuning Xing, Koen van Rijnsoever et al. (+2 more)
Repetition is a fundamental mechanism in human learning, where revisiting successful experiences strengthens
memory, consolidates skills, and improves future performance. Motivated by this biological principle, we introduce Instant Episode Repetition (IER), a simple and novel mechanism that improves sample efficiency by immediately repeating action sequences from successful episodes during environment interaction. Unlike conventional approaches such as Experience Replay and Self-Imitation Learning (SIL), which passively reuse past experience during training updates, IER directly influences the data collection process. Upon identifying a high-reward episode, the
agent repeats its action sequence for a fixed number of subsequent episodes, reinforcing valuable behaviors through renewed interaction with the environment. We integrate IER into state-of-the-art SAC and TD3
algorithms and evaluate its effectiveness on continuous-control
benchmarks, including MuJoCo, the DeepMind Control Suite, and a real-world dynamic object translation task with a robotic manipulator. Experimental results demonstrate that this simple mechanism improves learning performance over standard and self-imitation-based baselines.
Read the full abstract ▾
All authors Hoda Yamani, Yuning Xing, Koen van Rijnsoever, Bruce A. MacDonald, Henry Williams
Machine Learning
Tight Bounds for Data-driven Multiple Hyper-parameter Tuning with Structured Loss Function
Anh Tuan Nguyen and Viet Anh Nguyen
Data-driven
algorithm design frames hyperparameter tuning as a statistical learning problem, but establishing generalization guarantees remains challenging due to the implicit, non-smooth dependence of model performance on hyperparameters. Existing multi-dimensional bounds under piecewise-
polynomial assumptions remain theoretically loose and lack comprehensive lower bounds. We resolve this by establishing tight pseudo-dimension bounds for multi-dimensional data-driven tuning. First, we refine the learning-theoretic upper bound using real algebraic geometry; by analyzing invariant connected sign
cells during block elimination rather than isolated sign vectors, we avoid topological over-counting to derive strictly sharper sample complexities. Second, we present a multi-regime lower-bound framework that disentangles combinatorial and algebraic capacities. By constructing shattered problem instances across distinct regimes, we prove our upper bounds are tightly saturated. Finally, we extend our topological framework to accommodate general bi-level validation-loss tuning and broader semi-algebraic applications.
Read the full abstract ▾
Machine Learning
MoFE: A Novel Mixture-of-Experts Framework with Fourier Neural Operators for Cryptocurrency Forecasting
Bowen Liu and Mingming Sun
Forecasting cryptocurrency prices remains a formidable challenge due to inherent non-stationarity, abrupt regime shifts, and multi-scale
stochastic dependencies. Conventional deep learning models often struggle to capture complex underlying dynamics, frequently resulting in persistent phase-lagged predictions. To address these limitations, we propose MoFE, a novel deep learning framework that integrates
Fourier Neural Operators (FNOs) within a Mixture-of-Experts (MoE) architecture. Rooted in the theoretical framework of
stochastic differential equations, MoFE conceptualizes cryptocurrency
volatility as a superposition of multi-frequency components, which includes user network based fundamental growth, mining costs and halving mechanism caused seasonal
volatility, and
market sentiment-induced chaos. Specifically, specialized adaptive FNO (AFNO) and Convolution dual-domain experts learn continuous function-to-function mappings to encapsulate global spectral trends, cyclical adjustments and microstructures, while a dynamic gating based MoE mechanism enables adaptive strategy switching across diverse
market regimes. Extensive experiments on Bitcoin
datasets spanning January 2020 to December 2025 demonstrate that MoFE achieves state-of-the-art (SOTA) performance in both T+1 and T+5
forecasting horizons. Notably, the model effectively mitigates the phase-lag effect, delivering superior Directional Accuracy (DA) and Information Coefficient (IC). In high-fidelity simulated trading environments, these predictive gains transfer into significant excess returns and robust risk-adjusted performance, characterized by a high Sharpe ratio.
Read the full abstract ▾
Machine Learning · Cross-listed from stat.ML
SPACE: Sample-cloud Predictive Adaptive Conformal Ellipsoids for Multivariate Time-Series Forecasting
Baishi Li, Kelvin J.L. Koa and Ke-Wei Huang
Modern probabilistic time-series forecasters often express uncertainty through forecast samples. While typically converted into nominal prediction regions using empirical
quantiles, these model-implied sets lack formal coverage guarantees and frequently deviate from nominal targets under distribution shift. Existing multivariate conformal methods can calibrate these regions online, but they typically estimate geometry from historical residuals using fixed or accumulating look-back windows. This reliance on the past limits their ability to exploit the instantaneous dependence structure of current predictions and leaves them vulnerable to stale-regime contamination. To address this, we propose SPACE, a conformal wrapper for sample-generating multivariate forecasters. SPACE constructs ellipsoidal joint prediction regions by estimating time-local covariance geometry directly from the current forecast sample cloud, calibrating the region's radius via a dynamic backward window-selection scheme. Across diverse multivariate
datasets, probabilistic forecasters, and conformal baselines, SPACE consistently brings realized joint and rolling coverage closer to the nominal target, achieving superior coverage-efficiency tradeoffs relative to competing wrappers.
Read the full abstract ▾
Machine Learning
Agentic ESOpt: Fine-Tuning Long-Horizon LLM Agents with Minimal GPU Requirements
Zhi Zheng, Rongsheng Chen, Yunpeng Ba et al. (+3 more)
Reinforcement Learning (RL) has been promising in single-turn LLM fine-tuning. However, long-horizon agentic
reasoning introduces increasingly branching interactions and sparse rewards, exposing several limitations of RL: its heavyweight backpropagation-based training stack makes it impractical to fine-tune larger LLMs, and longer-horizon trajectories make credit assignment in RL substantially harder. This paper argues that
evolution strategies (ES) can be a better choice for fine-tuning long-horizon LLM
agents. Compared with agentic RL, ES offers three key advantages: 1) Model Scalability: ES enables full-parameter optimization with only minimal, inference-level GPU
memory, making it possible to fine-tune large LLMs. 2) Flexibility: its lightweight, black-box feedback interface makes ES fine-tuning easy to compose with
prompt-space
evolution (e.g., skill optimization & test-time compute); and 3) Long-Horizon Scalability: ES performs trajectory-level parameter attribution without decomposing rewards across horizons, yielding better scalability than Agentic RL as the horizon length grows. Based on this insight, we propose Agentic ESOpt, a full-parameter agentic fine-tuning framework tailored to flexible parameter–context co-
evolution. At each step, Agentic ESOpt samples perturbations around the current LLM parameters, evaluates the resulting
agents with rewards, and applies an online reward-weighted update. To improve the exploration–adaptation trade-off, Agentic ESOpt further introduces a cosine decay schedule of the perturbation scale $\sigma$. On WebArena-Lite, full-parameter optimization of Qwen-3.5-27B improves the No Skill baseline by 6.69%. In test-time automatic heuristic design, Agentic ESOpt performs online
prompt–parameter co-
evolution, improving its matched baseline in 28 of 36 settings.
Read the full abstract ▾
All authors Zhi Zheng, Rongsheng Chen, Yunpeng Ba, Zhenkun Wang, Yee Whye Teh, Wee Sun Lee
Machine Learning
Beyond MSE: Rethinking the Evaluation Metric and Benchmarking for Irregular Time Series Forecasting
Rongwen Li, Haixin Xie, Xiao Wang et al. (+1 more)
Existing research on irregular time-series
forecasting has primarily focused on model design, while evaluation metrics remain insufficiently studied. Existing
benchmarks typically use mean squared error (MSE) as the evaluation metric. We show that, in irregular
forecasting, MSE is determined not only by the model prediction but also by the sample-specific timestamp sampling distributions, leading to a biased assessment of the models' continuous-time predictive performance. To address this issue, we propose the Continuous-time Squared Error (CSE), which employs importance weighting to eliminate the influence of the timestamp sampling distributions. We further theoretically prove that CSE's asymptotic estimation error with respect to continuous-time risk is no greater than that of MSE. Finally, we construct a systematic
benchmark covering synthetic, semi-synthetic, and eight real-world
datasets to validate the effectiveness of CSE and systematically evaluate models' continuous-time predictive performance. Experiments show that CSE can recover continuous-time risk more accurately than MSE, while relying solely on MSE may not fully reflect models' continuous-time predictive performance in real-world scenarios. Our code can be obtained at https://github.com/hnu-vis/ITS-Bench.
Read the full abstract ▾
All authors Rongwen Li, Haixin Xie, Xiao Wang, Changjian Chen